DFT study of N0-acetyl formohydrazide isomers

Journal of Molecular Structure: THEOCHEM 954 (2010) 16–21

H. Tavakol *
Department of Chemistry, University of Zabol, Zabol, Iran

Abstract

DFT calculations have been applied to find the optimized structures of N0-acetyl formohydrazide isomers (18 isomers) using B3LYP/6-311++G** and B3LYP/AUG-CC-PVTZ levels of theory. From outputs of these calculations, important molecular parameters, IR frequencies, and energetic results were extracted. The relative stabilities of isomers in the gas phase are found to be as 1, 2E, 2Z, 4Z, 4E, 6EE, 5, 6EZ, 6ZZ, 6ZE, 3E, 7E, 9E, 3Z, 7Z, 9Z, 8E, and 8Z. Moreover, the relative stabilities have been calculated in different solvents (acetone, chloroform, cyclohexane, and DMSO) at B3LYP/AUG-CC-PVTZ level of theory. The relative stabilities in solvents are similar to those in the gas phase except in 6EZ and 9E because these isomers have, respectively, the minimum and maximum average DG solvations among all isomers.